#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:24:55 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180392 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/61/7206192.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7206192
loop_
_publ_author_name
'Wang, Yu-Ling'
'Jiang, Yun-Liang'
'Liu, Qing-Yan'
'Tan, Yan-Xi'
'Wei, Jia-Jia'
'Zhang, Jian'
_publ_section_title
;
 A series of three-dimensional lanthanide(iii) coordination polymers of
 2,5-dihydroxy-1,4-benzenedicarboxylic acid based on dinuclear
 lanthanide units
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              4981
_journal_paper_doi               10.1039/c1ce05069a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C42 H54 Er2 N6 O24'
_chemical_formula_weight         1361.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.1840(10)
_cell_angle_beta                 111.1470(10)
_cell_angle_gamma                96.5660(10)
_cell_formula_units_Z            1
_cell_length_a                   10.5507(9)
_cell_length_b                   10.9265(10)
_cell_length_c                   12.8978(11)
_cell_measurement_reflns_used    3382
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.04
_cell_measurement_theta_min      2.23
_cell_volume                     1318.2(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.876
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_device_type  'APEXII CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8303
_diffrn_reflns_theta_full        28.91
_diffrn_reflns_theta_max         28.91
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    3.248
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_correction_T_min  0.381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.250
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         6100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0418P)²+1.5643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                5363
_reflns_number_total             6100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05069a.txt
_cod_data_source_block           {[Er2(DHBDC)3(DMF)4](DMF)2}n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206192
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.106461(19) 0.546535(18) 0.682665(17) 0.02297(7) Uani 1 1 d . . .
O1 O -0.0149(4) 0.3372(3) 0.5866(3) 0.0323(7) Uani 1 1 d . . .
O2 O -0.0717(4) 0.2801(3) 0.3949(3) 0.0345(8) Uani 1 1 d . . .
O3 O -0.0411(6) 0.0565(4) 0.2940(3) 0.0644(14) Uani 1 1 d . . .
H3 H -0.0532 0.1300 0.2984 0.097 Uiso 1 1 calc R . .
O4 O 0.1682(3) 0.4969(3) 0.5301(3) 0.0352(8) Uani 1 1 d . . .
O5 O 0.1208(3) 0.4352(3) 0.3428(3) 0.0362(8) Uani 1 1 d . . .
O6 O 0.3172(4) 0.4061(5) 0.2697(3) 0.0557(12) Uani 1 1 d . . .
H6A H 0.2366 0.4040 0.2628 0.084 Uiso 1 1 calc R . .
O7 O 0.1737(4) 0.7503(3) 0.8448(3) 0.0381(8) Uani 1 1 d . . .
O8 O 0.3282(4) 0.6880(4) 0.7801(3) 0.0485(10) Uani 1 1 d . . .
O9 O 0.2348(4) 0.9809(4) 0.9942(4) 0.0629(13) Uani 1 1 d . . .
H9A H 0.1840 0.9116 0.9506 0.094 Uiso 1 1 calc R . .
O10 O 0.2709(5) 0.4224(5) 0.7471(4) 0.0685(14) Uani 1 1 d . . .
O11 O 0.0714(4) 0.4784(4) 0.8323(3) 0.0459(9) Uani 1 1 d . . .
O12 O 0.3821(11) 0.7765(10) 0.3624(8) 0.157(4) Uani 1 1 d . . .
C1 C -0.0210(6) 0.0322(5) 0.3969(4) 0.0367(11) Uani 1 1 d . . .
C2 C -0.0209(5) 0.1229(4) 0.4936(4) 0.0293(10) Uani 1 1 d . . .
C3 C -0.0003(6) 0.0883(5) 0.5947(4) 0.0381(12) Uani 1 1 d . . .
H3A H -0.0009 0.1480 0.6587 0.046 Uiso 1 1 calc R . .
C4 C -0.0368(5) 0.2567(4) 0.4924(4) 0.0290(10) Uani 1 1 d . . .
C5 C 0.4046(5) 0.4530(5) 0.3842(4) 0.0340(11) Uani 1 1 d . . .
C6 C 0.3578(5) 0.4861(4) 0.4727(4) 0.0281(9) Uani 1 1 d . . .
C7 C 0.4543(5) 0.5330(5) 0.5882(4) 0.0347(11) Uani 1 1 d . . .
H7 H 0.4229 0.5552 0.6474 0.042 Uiso 1 1 calc R . .
C8 C 0.2068(5) 0.4722(4) 0.4484(4) 0.0290(10) Uani 1 1 d . . .
C9 C 0.3640(5) 0.9868(5) 0.9941(4) 0.0359(11) Uani 1 1 d . . .
C10 C 0.3993(5) 0.8897(5) 0.9247(4) 0.0347(11) Uani 1 1 d . . .
C11 C 0.5358(5) 0.9041(5) 0.9324(5) 0.0405(12) Uani 1 1 d . . .
H11 H 0.5598 0.8392 0.8873 0.049 Uiso 1 1 calc R . .
C12 C 0.2954(5) 0.7698(5) 0.8457(4) 0.0330(11) Uani 1 1 d . . .
C13 C 0.3576(16) 0.3966(16) 0.7848(11) 0.188(8) Uani 1 1 d . . .
H13 H 0.4238 0.4698 0.8006 0.226 Uiso 1 1 calc R . .
C14 C 0.5825(13) 0.3668(13) 0.8936(12) 0.149(5) Uani 1 1 d . . .
H14A H 0.6090 0.4563 0.9008 0.224 Uiso 1 1 calc R . .
H14B H 0.6320 0.3183 0.8559 0.224 Uiso 1 1 calc R . .
H14C H 0.6047 0.3557 0.9695 0.224 Uiso 1 1 calc R . .
C15 C 0.3772(14) 0.1915(13) 0.7974(10) 0.160(6) Uani 1 1 d . . .
H15A H 0.2796 0.1742 0.7493 0.240 Uiso 1 1 calc R . .
H15B H 0.3897 0.1682 0.8673 0.240 Uiso 1 1 calc R . .
H15C H 0.4229 0.1420 0.7562 0.240 Uiso 1 1 calc R . .
C16 C -0.0161(7) 0.3886(6) 0.8227(5) 0.0488(14) Uani 1 1 d . . .
H16A H -0.1031 0.3720 0.7622 0.059 Uiso 1 1 calc R . .
C17 C -0.1059(10) 0.2069(9) 0.8744(9) 0.101(3) Uani 1 1 d . . .
H17A H -0.1885 0.2026 0.8085 0.152 Uiso 1 1 calc R . .
H17B H -0.1259 0.2201 0.9426 0.152 Uiso 1 1 calc R . .
H17C H -0.0749 0.1278 0.8612 0.152 Uiso 1 1 calc R . .
C18 C 0.1310(13) 0.3347(12) 0.9868(9) 0.154(6) Uani 1 1 d . . .
H18A H 0.1932 0.4086 0.9907 0.230 Uiso 1 1 calc R . .
H18B H 0.1713 0.2605 0.9773 0.230 Uiso 1 1 calc R . .
H18C H 0.1158 0.3495 1.0572 0.230 Uiso 1 1 calc R . .
C19 C 0.446(4) 0.8074(17) 0.4553(17) 0.36(3) Uani 1 1 d . . .
H19 H 0.4978 0.7456 0.4461 0.435 Uiso 1 1 d R . .
C20 C 0.479(4) 0.8711(18) 0.630(3) 0.42(3) Uani 1 1 d . . .
H20A H 0.3793 0.8518 0.5980 0.633 Uiso 1 1 calc R . .
H20B H 0.5136 0.9604 0.6735 0.633 Uiso 1 1 calc R . .
H20C H 0.5132 0.8189 0.6802 0.633 Uiso 1 1 calc R . .
C21 C 0.652(2) 0.8704(18) 0.583(4) 0.44(3) Uani 1 1 d . . .
H21A H 0.6745 0.8457 0.5166 0.655 Uiso 1 1 calc R . .
H21B H 0.6905 0.8217 0.6356 0.655 Uiso 1 1 calc R . .
H21C H 0.6901 0.9606 0.6218 0.655 Uiso 1 1 calc R . .
N1 N 0.4340(7) 0.3215(7) 0.8253(6) 0.0743(19) Uani 1 1 d . . .
N2 N 0.0021(6) 0.3129(5) 0.8908(5) 0.0605(15) Uani 1 1 d . . .
N3 N 0.5197(10) 0.8482(7) 0.5503(9) 0.094(2) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Er1 O1 77.38(12) . . ?
O4 Er1 O5 121.51(12) . 2_566 ?
O1 Er1 O5 78.39(12) . 2_566 ?
O4 Er1 O2 76.46(12) . 2_566 ?
O1 Er1 O2 124.55(11) . 2_566 ?
O5 Er1 O2 75.25(12) 2_566 2_566 ?
O4 Er1 O11 146.20(14) . . ?
O1 Er1 O11 78.24(12) . . ?
O5 Er1 O11 75.34(14) 2_566 . ?
O2 Er1 O11 137.19(13) 2_566 . ?
O4 Er1 O10 79.51(15) . . ?
O1 Er1 O10 75.95(16) . . ?
O5 Er1 O10 141.82(16) 2_566 . ?
O2 Er1 O10 142.92(16) 2_566 . ?
O11 Er1 O10 72.10(16) . . ?
O4 Er1 O8 85.09(13) . . ?
O1 Er1 O8 146.22(13) . . ?
O5 Er1 O8 135.08(13) 2_566 . ?
O2 Er1 O8 77.58(13) 2_566 . ?
O11 Er1 O8 103.04(14) . . ?
O10 Er1 O8 72.57(17) . . ?
O4 Er1 O7 130.93(12) . . ?
O1 Er1 O7 151.69(12) . . ?
O5 Er1 O7 83.98(12) 2_566 . ?
O2 Er1 O7 70.64(12) 2_566 . ?
O11 Er1 O7 75.95(12) . . ?
O10 Er1 O7 106.53(16) . . ?
O8 Er1 O7 53.29(12) . . ?
O4 Er1 C12 107.86(14) . . ?
O1 Er1 C12 164.07(13) . . ?
O5 Er1 C12 109.76(14) 2_566 . ?
O2 Er1 C12 71.32(13) 2_566 . ?
O11 Er1 C12 90.40(14) . . ?
O10 Er1 C12 90.02(17) . . ?
O8 Er1 C12 26.36(14) . . ?
O7 Er1 C12 26.96(13) . . ?
C4 O1 Er1 136.1(3) . . ?
C4 O2 Er1 139.7(3) . 2_566 ?
C1 O3 H3 109.5 . . ?
C8 O4 Er1 177.8(3) . . ?
C8 O5 Er1 113.8(3) . 2_566 ?
C5 O6 H6A 109.5 . . ?
C12 O7 Er1 89.8(3) . . ?
C12 O8 Er1 96.7(3) . . ?
C9 O9 H9A 109.5 . . ?
C13 O10 Er1 162.7(12) . . ?
C16 O11 Er1 127.7(4) . . ?
O3 C1 C3 117.5(4) . 2_556 ?
O3 C1 C2 123.3(4) . . ?
C3 C1 C2 119.1(4) 2_556 . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 C4 119.1(4) . . ?
C1 C2 C4 122.0(4) . . ?
C1 C3 C2 121.9(5) 2_556 . ?
C1 C3 H3A 119.0 2_556 . ?
C2 C3 H3A 119.0 . . ?
O1 C4 O2 124.9(4) . . ?
O1 C4 C2 118.0(4) . . ?
O2 C4 C2 117.0(4) . . ?
O6 C5 C7 117.4(4) . 2_666 ?
O6 C5 C6 123.1(4) . . ?
C7 C5 C6 119.5(4) 2_666 . ?
C5 C6 C7 119.6(4) . . ?
C5 C6 C8 122.0(4) . . ?
C7 C6 C8 118.5(4) . . ?
C5 C7 C6 120.9(4) 2_666 . ?
C5 C7 H7 119.5 2_666 . ?
C6 C7 H7 119.5 . . ?
O4 C8 O5 122.0(4) . . ?
O4 C8 C6 120.2(4) . . ?
O5 C8 C6 117.8(4) . . ?
O9 C9 C11 116.7(5) . 2_677 ?
O9 C9 C10 123.8(4) . . ?
C11 C9 C10 119.6(5) 2_677 . ?
C11 C10 C9 119.3(4) . . ?
C11 C10 C12 119.3(5) . . ?
C9 C10 C12 121.4(5) . . ?
C9 C11 C10 121.1(5) 2_677 . ?
C9 C11 H11 119.4 2_677 . ?
C10 C11 H11 119.4 . . ?
O8 C12 O7 120.1(4) . . ?
O8 C12 C10 119.7(5) . . ?
O7 C12 C10 120.1(5) . . ?
O8 C12 Er1 57.0(2) . . ?
O7 C12 Er1 63.3(2) . . ?
C10 C12 Er1 175.4(4) . . ?
O10 C13 N1 156(2) . . ?
O10 C13 H13 101.8 . . ?
N1 C13 H13 101.8 . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O11 C16 N2 125.5(6) . . ?
O11 C16 H16A 117.2 . . ?
N2 C16 H16A 117.2 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O12 C19 N3 174(3) . . ?
O12 C19 H19 91.0 . . ?
N3 C19 H19 90.0 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 N1 C15 120.0(12) . . ?
C13 N1 C14 121.6(12) . . ?
C15 N1 C14 118.2(9) . . ?
C16 N2 C18 120.4(7) . . ?
C16 N2 C17 122.9(7) . . ?
C18 N2 C17 116.7(7) . . ?
C19 N3 C20 123(3) . . ?
C19 N3 C21 122(3) . . ?
C20 N3 C21 115(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O4 2.261(3) . ?
Er1 O1 2.302(3) . ?
Er1 O5 2.338(3) 2_566 ?
Er1 O2 2.342(3) 2_566 ?
Er1 O11 2.350(4) . ?
Er1 O10 2.356(4) . ?
Er1 O8 2.368(4) . ?
Er1 O7 2.505(3) . ?
Er1 C12 2.805(5) . ?
O1 C4 1.252(5) . ?
O2 C4 1.272(6) . ?
O2 Er1 2.342(3) 2_566 ?
O3 C1 1.358(6) . ?
O3 H3 0.8200 . ?
O4 C8 1.246(6) . ?
O5 C8 1.271(6) . ?
O5 Er1 2.338(3) 2_566 ?
O6 C5 1.364(6) . ?
O6 H6A 0.8200 . ?
O7 C12 1.272(6) . ?
O8 C12 1.254(6) . ?
O9 C9 1.358(6) . ?
O9 H9A 0.8200 . ?
O10 C13 0.976(10) . ?
O11 C16 1.219(7) . ?
O12 C19 1.089(17) . ?
C1 C3 1.383(7) 2_556 ?
C1 C2 1.404(7) . ?
C2 C3 1.390(7) . ?
C2 C4 1.493(6) . ?
C3 C1 1.383(7) 2_556 ?
C3 H3A 0.9300 . ?
C5 C7 1.382(7) 2_666 ?
C5 C6 1.391(7) . ?
C6 C7 1.399(6) . ?
C6 C8 1.491(6) . ?
C7 C5 1.382(7) 2_666 ?
C7 H7 0.9300 . ?
C9 C11 1.383(7) 2_677 ?
C9 C10 1.401(7) . ?
C10 C11 1.395(7) . ?
C10 C12 1.488(6) . ?
C11 C9 1.383(7) 2_677 ?
C11 H11 0.9300 . ?
C13 N1 1.280(19) . ?
C13 H13 0.9300 . ?
C14 N1 1.451(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 N1 1.387(13) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 N2 1.318(8) . ?
C16 H16A 0.9300 . ?
C17 N2 1.449(9) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 N2 1.420(11) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N3 1.135(18) . ?
C19 H19 0.9269 . ?
C20 N3 1.24(4) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 N3 1.278(19) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
